[Wien] Does it need to use -orb option in charactization for LSDA+EECE calculations?

2008-01-06 Thread Peter Blaha
I guess it means you ran: runsp -eece When calculating the bandstructures, you need to supply -orb for lapw1; i.e. x lapw1 -up/dn -orb -band to use case.vorb (generated in the scf cycle) Hamid Abbaszadeh Peivasti schrieb: > Dear WIEN2k users; > > I uesd LDA by EECE for calculating a c

[Wien] Quad Core Benchmark

2008-01-06 Thread Laurence Marks
Xeon 3210 2.13GHz Quad Core (2x2Duo Core) ifort 10.1.008 cmkl 10.0.1.014 FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -xT -mtune=core2 -O3 -thread -fminshared LDFLAGS = $(FOPT) -L/opt/intel/mkl/10.0.1.014/lib/em64t -static R_LIBS = -lmkl_lapack -lguide -pthread 1 Job 1 Thread 1

[Wien] Quad Core Benchmark

2008-01-06 Thread Laurence Marks
Correction: the "x" commands reports total CPU time, whereas what is relevant is the WALL time 1 Job 1 Thread140 Secs 2 Jobs 1 Thread Each 150 Secs Each (75 Secs/Job) 1 Job 2 Threads 88 Secs 2 Jobs 2 Threads Each 112 Secs (61 Secs/Job) On Jan 6, 2008 8:17 AM, Laurence M

[Wien] Wien2k_08.1 Compilation error

2008-01-06 Thread zubaer
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[Wien] Quad Core Benchmark

2008-01-06 Thread Peter Blaha
That makes more sense. What about 4 jobs 1 thread ? PS: I just checked Intels web site. They have a Quad-core Xeon 5400 with 1.6 GHz frontsidebus. I'd expect this should be a nice processor! Laurence Marks schrieb: > Correction: the "x" commands reports total CPU time, whereas what is > relevan

[Wien] Quad Core Benchmark

2008-01-06 Thread Laurence Marks
Xeon X3210 2.13GHz Quad Core (2x2Duo Core) ifort 10.1.008 cmkl 10.0.1.014 FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -xT -mtune=core2 -O3 -thread -fminshared LDFLAGS = $(FOPT) -L/opt/intel/mkl/10.0.1.014/lib/em64t -static R_LIBS = -lmkl_lapack -lguide -pthread 1 Job 1 Thread

[Wien] Quad Core Benchmark

2008-01-06 Thread Laurence Marks
Minor format correction (for clarity) Xeon X3210 2.13GHz Quad Core (2x2Duo Core) ifort 10.1.008 cmkl 10.0.1.014 FOPT = -FR -mp1 -w -prec_div -pc80 -pad -ip -DINTEL_VML -xT -mtune=core2 -O3 -thread -fminshared LDFLAGS = $(FOPT) -L/opt/intel/mkl/10.0.1.014/lib/em64t -static R_LIBS = -lmkl_lapack -l